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PUBCHEM-ZINC06174020

 MMsINC code: MMs03580215
Type: Neutral
Formula: C28H31N3O3S
SMILES:   S(=O)(=O)(\N=C(/N1C2C(c3cc(ccc13)C)CN(CC2)C)\c1ccccc1)c1ccc(
OCC)cc1
InChI:   InChI=1/C28H31N3O3S/c1-4-34-22-11-13-23(14-12-22)35(32,33)29-28(21-8-6-5-7-9-21)31-26-15-10-20(2)18-24(26)25-19-30(3)17-16-27(25)31/h5-15,18,25,27H,4,16-17,19H2,1-3H3/t25-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=2.12004e+06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.64 g/mol  logS: -6.54904  SlogP: 4.83712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20603  Sterimol/B1: 4.62799  Sterimol/B2: 5.88994  Sterimol/B3: 6.46188
  Sterimol/B4: 8.24755  Sterimol/L: 17.375 
 
 Surface and Volume Properties
  Accessible surface: 762.431  Positive charged surface: 502.757  Negative charged surface: 259.674  Volume: 462.75
  Hydrophobic surface: 694.622  Hydrophilic surface: 67.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03580216
PUBCHEM-ZINC06174020